(2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate

C21H22F3NO4 — CID 91473417

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate
SMILESC[C@H](NCCc1cccc(OCCc2ccccc2)c1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C21H22F3NO4/c1-15(19(26)29-20(27)21(22,23)24)25-12-10-17-8-5-9-18(14-17)28-13-11-16-6-3-2-4-7-16/h2-9,14-15,25H,10-13H2,1H3/t15-/m0/s1
InChIKeyNFOMYWWTBPWTAO-HNNXBMFYSA-N
MW409.40 g/mol
LogP3.46
Rot. Bonds9

About (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate

(2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate (PubChem CID 91473417) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate
PubChem CID91473417
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate
SMILESC[C@H](NCCc1cccc(OCCc2ccccc2)c1)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C21H22F3NO4/c1-15(19(26)29-20(27)21(22,23)24)25-12-10-17-8-5-9-18(14-17)28-13-11-16-6-3-2-4-7-16/h2-9,14-15,25H,10-13H2,1H3/t15-/m0/s1
InChIKeyNFOMYWWTBPWTAO-HNNXBMFYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 3-[3-[3-(5-phenylpentoxy)phenyl]propylamino]propanoate
CID 87179892
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
N-[[3-(2-phenylethoxy)phenyl]methyl]propan-2-amine
CID 39368943
4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274
2-[3-(2-phenylethoxy)phenoxy]ethylhydrazine
CID 170002736
(2S)-2-[2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]ethylamino]propanoic acid
CID 69254334
2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 174481521
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
ethyl 2-[2-(3-fluorophenyl)ethylamino]propanoate
CID 55134787
4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one
CID 126654778
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate (CID 91473417) is (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate is C[C@H](NCCc1cccc(OCCc2ccccc2)c1)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate?
The InChIKey is NFOMYWWTBPWTAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-15(19(26)29-20(27)21(22,23)24)25-12-10-17-8-5-9-18(14-17)28-13-11-16-6-3-2-4-7-16/h2-9,14-15,25H,10-13H2,1H3/t15-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate?
(2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate has a molecular weight of 409.40 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-[2-[3-(2-phenylethoxy)phenyl]ethylamino]propanoate is sourced from PubChem (CID 91473417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).